N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide

C39H39N5O5 — CID 54355970

IUPACN-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2C)cc1
InChIInChI=1S/C39H39N5O5/c1-25-12-18-33(44(5)37(46)22-42-36(45)19-15-28-13-16-29(17-14-28)39(47)40-4)27(3)32(25)24-49-34-11-8-10-31-35(21-26(2)43-38(31)34)48-23-30-9-6-7-20-41-30/h6-21H,22-24H2,1-5H3,(H,40,47)(H,42,45)
InChIKeyUJCXAJGPGGHIEH-UHFFFAOYSA-N
MW657.77 g/mol
LogP5.87
Rot. Bonds12

About N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide

N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide (PubChem CID 54355970) has the molecular formula C39H39N5O5 and a molecular weight of 657.77 g/mol. Its IUPAC name is N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
PubChem CID54355970
Molecular FormulaC39H39N5O5
Molecular Weight657.77 g/mol
Exact Mass657.30
IUPAC NameN-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2C)cc1
InChIInChI=1S/C39H39N5O5/c1-25-12-18-33(44(5)37(46)22-42-36(45)19-15-28-13-16-29(17-14-28)39(47)40-4)27(3)32(25)24-49-34-11-8-10-31-35(21-26(2)43-38(31)34)48-23-30-9-6-7-20-41-30/h6-21H,22-24H2,1-5H3,(H,40,47)(H,42,45)
InChIKeyUJCXAJGPGGHIEH-UHFFFAOYSA-N
XLogP5.87
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide (CID 54355970) is N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide is CNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2C)cc1.
What is the InChIKey of N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?
The InChIKey is UJCXAJGPGGHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O5/c1-25-12-18-33(44(5)37(46)22-42-36(45)19-15-28-13-16-29(17-14-28)39(47)40-4)27(3)32(25)24-49-34-11-8-10-31-35(21-26(2)43-38(31)34)48-23-30-9-6-7-20-41-30/h6-21H,22-24H2,1-5H3,(H,40,47)(H,42,45).
What are the key properties of N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?
N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide has a molecular weight of 657.77 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide is sourced from PubChem (CID 54355970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).